Molecule

ID:124175

General Information
Structure
MolImage
Molecular Formula
C₇H₉BrN₂O₂
Molecular Mass
233.06256
Exact Mass
231.98473954
Charge
0
InChI
InChI=1S/C7H9BrN2O2/c1-3(2)5-4(8)6(7(11)12)10-9-5/h3H,1-2H3,(H,9,10)(H,11,12)
InChIKey
WUTSFEOMMZCXFZ-UHFFFAOYSA-N
Canonic Smiles
CC(c1n[nH]c(c1Br)C(=O)O)C
Isomeric Smiles
c1(c(c(n[nH]1)C(C)C)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.399821
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.09694532
LogD (pH = 7.4)
-1.4056815
Log P
1.9986588
Molar Refractivity
48.2948
Polarizability
17.99876
Polar Surface Area
65.98
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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